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BioLiP

PDB CCD ID: VSH
Number of entries in BioLiP: 2
Chemical formula: C20 H26 N6 O3
InChI: InChI=1S/C20H26N6O3/c1-11(2)26-18-15(17(21)22-10-23-18)16(25-26)12-7-8-13(14(9-12)28-6)24-19(27)29-20(3,4)5/h7-11H,1-6H3,(H,24,27)(H2,21,22,23)
InChIKey: LVOBTCONHRNJJA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)n1c2c(c(n1)c3ccc(c(c3)OC)NC(=O)OC(C)(C)C)c(ncn2)N
CACTVS 3.370COc1cc(ccc1NC(=O)OC(C)(C)C)c2nn(C(C)C)c3ncnc(N)c23
ACDLabs 12.01O=C(OC(C)(C)C)Nc3ccc(c2nn(c1ncnc(c12)N)C(C)C)cc3OC
Name:tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate
ChEMBL: CHEMBL1241481
ZINC: ZINC000008581989
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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